REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a8r_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N -0.627 115.080 115.700 0.013 0.000 2.761 2 S HA 0.493 4.963 4.470 0.000 0.000 0.290 2 S C -1.500 173.108 174.600 0.014 0.000 1.222 2 S CA -0.764 57.444 58.200 0.013 0.000 0.954 2 S CB -0.106 63.098 63.200 0.005 0.000 1.281 2 S HN 0.088 nan 8.310 nan 0.000 0.527 3 L N 2.934 124.161 121.223 0.007 0.000 2.461 3 L HA 0.310 4.650 4.340 0.000 0.000 0.272 3 L C 1.008 177.864 176.870 -0.023 0.000 1.197 3 L CA -0.327 54.512 54.840 -0.002 0.000 0.836 3 L CB 0.539 42.579 42.059 -0.031 0.000 1.105 3 L HN 0.813 nan 8.230 nan 0.000 0.477 4 S N 1.906 117.592 115.700 -0.024 0.000 2.596 4 S HA 0.108 4.578 4.470 0.000 0.000 0.260 4 S C 0.871 175.430 174.600 -0.069 0.000 1.336 4 S CA -0.571 57.613 58.200 -0.027 0.000 0.993 4 S CB 0.998 64.202 63.200 0.007 0.000 0.923 4 S HN 0.601 nan 8.310 nan 0.000 0.567 5 K N 0.771 121.141 120.400 -0.051 0.000 2.032 5 K HA -0.152 4.168 4.320 0.000 0.000 0.209 5 K C 2.153 178.691 176.600 -0.104 0.000 1.048 5 K CA 1.937 58.186 56.287 -0.063 0.000 0.927 5 K CB -0.342 32.136 32.500 -0.036 0.000 0.712 5 K HN 0.641 nan 8.250 nan 0.000 0.441 6 E N 0.835 120.975 120.200 -0.099 0.000 2.051 6 E HA -0.174 4.176 4.350 0.000 0.000 0.192 6 E C 1.972 178.309 176.600 -0.437 0.000 0.991 6 E CA 1.438 57.748 56.400 -0.150 0.000 0.799 6 E CB -0.300 29.405 29.700 0.007 0.000 0.748 6 E HN 0.340 nan 8.360 nan 0.000 0.449 7 A N 1.063 123.513 122.820 -0.618 0.000 1.908 7 A HA -0.171 4.149 4.320 0.000 0.000 0.218 7 A C 2.372 179.619 177.584 -0.561 0.000 1.181 7 A CA 2.101 53.597 52.037 -0.900 0.000 0.627 7 A CB -0.961 17.775 19.000 -0.440 0.000 0.818 7 A HN 0.294 nan 8.150 nan 0.000 0.445 8 A N -0.323 122.300 122.820 -0.328 0.000 1.877 8 A HA -0.024 4.296 4.320 0.000 0.000 0.216 8 A C 2.205 179.665 177.584 -0.206 0.000 1.186 8 A CA 1.462 53.364 52.037 -0.225 0.000 0.620 8 A CB -0.623 18.293 19.000 -0.140 0.000 0.822 8 A HN 0.468 nan 8.150 nan 0.000 0.443 9 L N -0.530 120.583 121.223 -0.182 0.000 1.989 9 L HA -0.192 4.148 4.340 0.000 0.000 0.211 9 L C 2.603 179.401 176.870 -0.120 0.000 1.071 9 L CA 1.472 56.234 54.840 -0.131 0.000 0.749 9 L CB -0.725 41.278 42.059 -0.094 0.000 0.890 9 L HN 0.260 nan 8.230 nan 0.000 0.431 10 V N -0.578 119.254 119.914 -0.136 0.000 2.287 10 V HA -0.346 3.774 4.120 0.000 0.000 0.248 10 V C 2.516 178.629 176.094 0.031 0.000 1.053 10 V CA 2.225 64.521 62.300 -0.007 0.000 1.027 10 V CB -0.818 31.041 31.823 0.060 0.000 0.646 10 V HN 0.529 nan 8.190 nan 0.000 0.447 11 H N 0.638 119.528 119.070 -0.301 0.000 2.352 11 H HA -0.161 4.395 4.556 0.000 0.000 0.299 11 H C 2.229 177.452 175.328 -0.175 0.000 1.097 11 H CA 2.307 58.128 56.048 -0.379 0.000 1.311 11 H CB -0.123 29.106 29.762 -0.888 0.000 1.377 11 H HN 0.563 nan 8.280 nan 0.000 0.504 12 E N -0.102 119.917 120.200 -0.302 0.000 2.031 12 E HA -0.138 4.212 4.350 0.000 0.000 0.193 12 E C 2.466 178.963 176.600 -0.170 0.000 0.994 12 E CA 1.000 57.226 56.400 -0.289 0.000 0.800 12 E CB -0.240 29.344 29.700 -0.193 0.000 0.752 12 E HN 0.572 nan 8.360 nan 0.000 0.447 13 A N 1.247 124.010 122.820 -0.096 0.000 1.917 13 A HA -0.210 4.110 4.320 0.000 0.000 0.219 13 A C 2.220 179.785 177.584 -0.031 0.000 1.182 13 A CA 1.323 53.330 52.037 -0.049 0.000 0.633 13 A CB -0.774 18.214 19.000 -0.021 0.000 0.819 13 A HN 0.149 nan 8.150 nan 0.000 0.448 14 L N -0.681 120.545 121.223 0.004 0.000 2.046 14 L HA -0.156 4.184 4.340 0.000 0.000 0.208 14 L C 2.538 179.414 176.870 0.010 0.000 1.077 14 L CA 1.116 55.981 54.840 0.042 0.000 0.747 14 L CB -0.615 41.545 42.059 0.168 0.000 0.896 14 L HN 0.259 nan 8.230 nan 0.000 0.432 15 V N 0.155 120.036 119.914 -0.055 0.000 2.343 15 V HA -0.285 3.835 4.120 0.000 0.000 0.247 15 V C 2.785 178.841 176.094 -0.063 0.000 1.051 15 V CA 1.748 64.000 62.300 -0.081 0.000 1.036 15 V CB -0.900 30.791 31.823 -0.219 0.000 0.654 15 V HN 0.476 nan 8.190 nan 0.000 0.451 16 A N 0.219 122.994 122.820 -0.074 0.000 1.883 16 A HA -0.234 4.086 4.320 0.000 0.000 0.217 16 A C 2.215 179.779 177.584 -0.034 0.000 1.186 16 A CA 1.945 53.949 52.037 -0.055 0.000 0.624 16 A CB -0.455 18.512 19.000 -0.056 0.000 0.822 16 A HN 0.453 nan 8.150 nan 0.000 0.444 17 R N -1.054 119.430 120.500 -0.026 0.000 2.313 17 R HA 0.229 4.569 4.340 0.000 0.000 0.199 17 R C 1.281 177.574 176.300 -0.010 0.000 0.958 17 R CA 0.565 56.655 56.100 -0.017 0.000 1.047 17 R CB -0.757 29.533 30.300 -0.017 0.000 0.955 17 R HN 0.824 nan 8.270 nan 0.000 0.481 18 G N 0.314 109.109 108.800 -0.008 0.000 2.198 18 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 18 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 18 G C 0.480 175.387 174.900 0.012 0.000 1.025 18 G CA 0.368 45.469 45.100 0.002 0.000 0.769 18 G HN 0.398 nan 8.290 nan 0.000 0.507 19 L N -0.579 120.654 121.223 0.018 0.000 2.607 19 L HA 0.221 4.561 4.340 0.000 0.000 0.228 19 L C 1.197 178.104 176.870 0.061 0.000 1.123 19 L CA -0.227 54.627 54.840 0.023 0.000 0.890 19 L CB 0.021 42.079 42.059 -0.002 0.000 1.103 19 L HN 0.176 nan 8.230 nan 0.000 0.468 20 E N 1.061 121.319 120.200 0.096 0.000 2.415 20 E HA 0.044 4.394 4.350 0.000 0.000 0.262 20 E C -0.031 176.637 176.600 0.114 0.000 1.038 20 E CA 0.199 56.696 56.400 0.161 0.000 0.921 20 E CB 0.842 30.671 29.700 0.215 0.000 0.950 20 E HN -0.008 nan 8.360 nan 0.000 0.438 21 T N 4.522 119.152 114.554 0.128 0.000 2.916 21 T HA 0.110 4.460 4.350 0.000 0.000 0.303 21 T C -2.162 172.565 174.700 0.045 0.000 1.025 21 T CA -0.958 61.180 62.100 0.063 0.000 1.142 21 T CB 0.207 69.099 68.868 0.039 0.000 0.947 21 T HN 0.129 nan 8.240 nan 0.000 0.544 22 P HA 0.139 nan 4.420 nan 0.000 0.248 22 P C -0.960 176.339 177.300 -0.002 0.000 1.254 22 P CA 0.045 63.150 63.100 0.008 0.000 1.252 22 P CB -0.135 31.561 31.700 -0.006 0.000 1.465 23 L N 3.377 124.614 121.223 0.022 0.000 2.381 23 L HA 0.484 4.824 4.340 0.000 0.000 0.268 23 L C -0.167 176.720 176.870 0.029 0.000 0.997 23 L CA -0.815 54.035 54.840 0.016 0.000 0.818 23 L CB 1.790 43.867 42.059 0.031 0.000 1.310 23 L HN 0.067 nan 8.230 nan 0.000 0.416 24 R N 4.035 124.544 120.500 0.015 0.000 2.428 24 R HA 0.542 4.882 4.340 0.000 0.000 0.294 24 R C -2.191 174.121 176.300 0.019 0.000 1.000 24 R CA -1.605 54.503 56.100 0.014 0.000 0.960 24 R CB 0.381 30.681 30.300 0.000 0.000 1.076 24 R HN 0.499 nan 8.270 nan 0.000 0.475 25 P HA 0.043 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.916 177.300 -0.000 0.000 1.208 25 P CA -0.912 62.200 63.100 0.020 0.000 0.777 25 P CB 0.065 31.774 31.700 0.015 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.767 178.040 177.300 -0.044 0.000 1.198 26 P CA 0.436 63.536 63.100 0.001 0.000 1.118 26 P CB -0.122 31.589 31.700 0.018 0.000 1.208 27 V N 2.005 121.866 119.914 -0.089 0.000 2.407 27 V HA -0.168 3.952 4.120 0.000 0.000 0.248 27 V C 0.691 176.508 176.094 -0.461 0.000 1.055 27 V CA 1.533 63.676 62.300 -0.261 0.000 1.049 27 V CB -1.002 30.667 31.823 -0.257 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.845 117.239 119.070 0.023 0.000 2.954 28 H HA 0.339 4.895 4.556 0.000 0.000 0.361 28 H C -0.603 174.739 175.328 0.024 0.000 1.122 28 H CA -0.606 55.455 56.048 0.022 0.000 1.217 28 H CB 1.238 31.013 29.762 0.022 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.238 123.528 120.200 0.149 0.000 2.346 29 E HA 0.059 4.409 4.350 0.000 0.000 0.317 29 E C -0.457 176.191 176.600 0.080 0.000 1.404 29 E CA -0.179 56.276 56.400 0.090 0.000 1.534 29 E CB 0.343 30.082 29.700 0.066 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.924 121.577 119.600 0.089 0.000 2.188 30 M HA 0.086 4.566 4.480 0.000 0.000 0.357 30 M C 0.001 176.331 176.300 0.050 0.000 1.204 30 M CA -0.470 54.866 55.300 0.060 0.000 1.095 30 M CB 0.848 33.485 32.600 0.061 0.000 1.604 30 M HN 0.075 nan 8.290 nan 0.000 0.464 31 D N 3.120 123.542 120.400 0.037 0.000 2.488 31 D HA -0.050 4.590 4.640 0.000 0.000 0.238 31 D C 0.413 176.733 176.300 0.034 0.000 1.138 31 D CA 0.312 54.332 54.000 0.033 0.000 0.873 31 D CB 0.753 41.568 40.800 0.025 0.000 1.183 31 D HN 0.741 nan 8.370 nan 0.000 0.458 32 N N 2.806 121.526 118.700 0.034 0.000 2.182 32 N HA -0.225 4.515 4.740 0.000 0.000 0.192 32 N C 1.256 176.780 175.510 0.025 0.000 1.007 32 N CA 1.394 54.464 53.050 0.033 0.000 0.873 32 N CB -0.015 38.488 38.487 0.028 0.000 0.998 32 N HN 0.588 nan 8.380 nan 0.000 0.436 33 E N -0.663 119.550 120.200 0.021 0.000 2.160 33 E HA -0.132 4.218 4.350 0.000 0.000 0.195 33 E C 1.465 178.076 176.600 0.019 0.000 0.991 33 E CA 1.427 57.837 56.400 0.017 0.000 0.810 33 E CB -0.114 29.599 29.700 0.022 0.000 0.742 33 E HN 0.415 nan 8.360 nan 0.000 0.466 34 T N 0.395 114.962 114.554 0.023 0.000 2.896 34 T HA -0.031 4.319 4.350 0.000 0.000 0.263 34 T C 1.775 176.494 174.700 0.032 0.000 1.050 34 T CA 0.560 62.673 62.100 0.023 0.000 1.140 34 T CB -0.025 68.855 68.868 0.020 0.000 0.877 34 T HN 0.085 nan 8.240 nan 0.000 0.457 35 R N 1.163 121.689 120.500 0.044 0.000 2.073 35 R HA -0.011 4.329 4.340 0.000 0.000 0.234 35 R C 2.546 178.883 176.300 0.061 0.000 1.134 35 R CA 1.193 57.332 56.100 0.065 0.000 0.952 35 R CB -0.133 30.212 30.300 0.075 0.000 0.850 35 R HN 0.356 nan 8.270 nan 0.000 0.433 36 K N 0.282 120.700 120.400 0.029 0.000 2.063 36 K HA -0.119 4.201 4.320 0.000 0.000 0.208 36 K C 2.264 178.857 176.600 -0.012 0.000 1.048 36 K CA 1.886 58.167 56.287 -0.009 0.000 0.928 36 K CB -0.098 32.359 32.500 -0.070 0.000 0.713 36 K HN 0.217 nan 8.250 nan 0.000 0.442 37 S N 1.463 117.165 115.700 0.003 0.000 2.383 37 S HA -0.094 4.376 4.470 0.000 0.000 0.227 37 S C 2.089 176.690 174.600 0.001 0.000 1.026 37 S CA 0.805 59.010 58.200 0.008 0.000 0.981 37 S CB -0.544 62.664 63.200 0.014 0.000 0.818 37 S HN 0.158 nan 8.310 nan 0.000 0.472 38 L N 0.839 122.071 121.223 0.015 0.000 2.027 38 L HA 0.014 4.354 4.340 0.000 0.000 0.206 38 L C 2.623 179.525 176.870 0.054 0.000 1.074 38 L CA 1.228 56.068 54.840 0.001 0.000 0.745 38 L CB -0.566 41.526 42.059 0.055 0.000 0.898 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 I N -0.087 120.569 120.570 0.143 0.000 2.179 39 I HA -0.298 3.872 4.170 0.000 0.000 0.242 39 I C 2.795 178.994 176.117 0.136 0.000 1.088 39 I CA 1.209 62.642 61.300 0.222 0.000 1.357 39 I CB -0.485 37.642 38.000 0.212 0.000 1.051 39 I HN 0.210 nan 8.210 nan 0.000 0.409 40 A N 0.971 123.819 122.820 0.047 0.000 1.940 40 A HA -0.144 4.176 4.320 0.000 0.000 0.219 40 A C 2.417 180.010 177.584 0.015 0.000 1.176 40 A CA 1.923 53.970 52.037 0.016 0.000 0.631 40 A CB -1.379 17.622 19.000 0.001 0.000 0.814 40 A HN 0.483 nan 8.150 nan 0.000 0.446 41 G N -1.199 107.584 108.800 -0.028 0.000 2.433 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 41 G C 1.510 176.362 174.900 -0.079 0.000 1.186 41 G CA 1.083 46.128 45.100 -0.092 0.000 0.779 41 G HN 0.650 nan 8.290 nan 0.000 0.543 42 H N -0.136 118.956 119.070 0.037 0.000 2.352 42 H HA -0.026 4.530 4.556 0.000 0.000 0.299 42 H C 2.793 178.146 175.328 0.043 0.000 1.097 42 H CA 1.433 57.506 56.048 0.042 0.000 1.311 42 H CB -0.202 29.594 29.762 0.057 0.000 1.377 42 H HN 0.187 nan 8.280 nan 0.000 0.504 43 M N 0.228 119.926 119.600 0.163 0.000 2.159 43 M HA -0.114 4.366 4.480 0.000 0.000 0.263 43 M C 2.302 178.639 176.300 0.061 0.000 1.063 43 M CA 1.107 56.466 55.300 0.098 0.000 1.110 43 M CB -1.225 31.406 32.600 0.051 0.000 1.374 43 M HN 0.161 nan 8.290 nan 0.000 0.411 44 T N 0.541 115.121 114.554 0.044 0.000 2.684 44 T HA -0.144 4.206 4.350 0.000 0.000 0.267 44 T C 1.765 176.484 174.700 0.031 0.000 1.036 44 T CA 1.297 63.413 62.100 0.026 0.000 1.148 44 T CB -0.141 68.733 68.868 0.010 0.000 0.863 44 T HN 0.341 nan 8.240 nan 0.000 0.436 45 E N 0.798 121.022 120.200 0.040 0.000 2.058 45 E HA -0.081 4.269 4.350 0.000 0.000 0.194 45 E C 2.301 178.931 176.600 0.051 0.000 0.997 45 E CA 0.908 57.335 56.400 0.045 0.000 0.801 45 E CB -0.447 29.294 29.700 0.068 0.000 0.746 45 E HN 0.513 nan 8.360 nan 0.000 0.450 46 I N 0.797 121.407 120.570 0.066 0.000 2.127 46 I HA -0.308 3.862 4.170 0.000 0.000 0.241 46 I C 2.669 178.811 176.117 0.042 0.000 1.075 46 I CA 1.193 62.528 61.300 0.057 0.000 1.334 46 I CB -0.278 37.763 38.000 0.070 0.000 1.040 46 I HN 0.093 nan 8.210 nan 0.000 0.405 47 M N -0.322 119.301 119.600 0.038 0.000 2.149 47 M HA -0.277 4.203 4.480 0.000 0.000 0.261 47 M C 2.279 178.593 176.300 0.022 0.000 1.064 47 M CA 1.840 57.156 55.300 0.027 0.000 1.102 47 M CB -0.495 32.118 32.600 0.022 0.000 1.369 47 M HN 0.293 nan 8.290 nan 0.000 0.408 48 Q N 0.234 120.048 119.800 0.023 0.000 2.119 48 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 48 Q C 2.065 178.077 176.000 0.019 0.000 0.972 48 Q CA 1.070 56.884 55.803 0.018 0.000 0.847 48 Q CB -0.137 28.611 28.738 0.017 0.000 0.903 48 Q HN 0.536 nan 8.270 nan 0.000 0.433 49 L N 0.295 121.532 121.223 0.024 0.000 2.201 49 L HA -0.136 4.204 4.340 0.000 0.000 0.212 49 L C 1.760 178.643 176.870 0.021 0.000 1.105 49 L CA 0.720 55.574 54.840 0.023 0.000 0.775 49 L CB -0.092 41.983 42.059 0.027 0.000 0.913 49 L HN 0.250 nan 8.230 nan 0.000 0.440 50 L N -0.346 120.890 121.223 0.022 0.000 2.612 50 L HA 0.071 4.411 4.340 0.000 0.000 0.230 50 L C 0.397 177.277 176.870 0.016 0.000 1.140 50 L CA -0.111 54.741 54.840 0.021 0.000 0.896 50 L CB -0.324 41.749 42.059 0.024 0.000 1.065 50 L HN 0.352 nan 8.230 nan 0.000 0.447 51 N N 0.113 118.822 118.700 0.015 0.000 2.741 51 N HA -0.179 4.561 4.740 0.000 0.000 0.250 51 N C -0.162 175.354 175.510 0.010 0.000 1.115 51 N CA 0.786 53.843 53.050 0.012 0.000 0.724 51 N CB -1.585 36.909 38.487 0.011 0.000 1.090 51 N HN 0.317 nan 8.380 nan 0.000 0.558 52 L N 0.645 121.874 121.223 0.011 0.000 2.380 52 L HA 0.177 4.517 4.340 0.000 0.000 0.273 52 L C 0.970 177.844 176.870 0.007 0.000 1.138 52 L CA -0.332 54.514 54.840 0.009 0.000 0.832 52 L CB 0.521 42.587 42.059 0.010 0.000 1.124 52 L HN -0.075 nan 8.230 nan 0.000 0.454 53 D N 3.188 123.590 120.400 0.004 0.000 2.435 53 D HA 0.112 4.752 4.640 0.000 0.000 0.230 53 D C 0.973 177.273 176.300 0.001 0.000 1.215 53 D CA 0.056 54.057 54.000 0.003 0.000 0.947 53 D CB 0.579 41.379 40.800 0.001 0.000 1.048 53 D HN 0.398 nan 8.370 nan 0.000 0.512 54 L N 2.381 123.606 121.223 0.002 0.000 2.549 54 L HA -0.100 4.240 4.340 0.000 0.000 0.230 54 L C 2.175 179.043 176.870 -0.003 0.000 1.162 54 L CA 0.664 55.504 54.840 0.001 0.000 0.834 54 L CB -0.170 41.890 42.059 0.003 0.000 0.947 54 L HN 0.401 nan 8.230 nan 0.000 0.452 55 A N -0.768 122.050 122.820 -0.003 0.000 2.067 55 A HA -0.136 4.184 4.320 0.000 0.000 0.217 55 A C 0.895 178.475 177.584 -0.007 0.000 1.156 55 A CA 0.231 52.265 52.037 -0.005 0.000 0.683 55 A CB -0.392 18.606 19.000 -0.004 0.000 0.808 55 A HN 0.387 nan 8.150 nan 0.000 0.455 56 D N 0.255 120.652 120.400 -0.006 0.000 2.443 56 D HA 0.081 4.721 4.640 0.000 0.000 0.239 56 D C 1.038 177.332 176.300 -0.009 0.000 1.136 56 D CA 0.524 54.520 54.000 -0.007 0.000 0.879 56 D CB 0.693 41.490 40.800 -0.005 0.000 1.195 56 D HN 0.352 nan 8.370 nan 0.000 0.443 57 D N 1.526 121.919 120.400 -0.011 0.000 2.149 57 D HA -0.218 4.422 4.640 0.000 0.000 0.198 57 D C 1.641 177.932 176.300 -0.015 0.000 0.990 57 D CA 1.172 55.163 54.000 -0.014 0.000 0.839 57 D CB -0.644 40.148 40.800 -0.014 0.000 0.948 57 D HN 0.275 nan 8.370 nan 0.000 0.460 58 S N -0.838 114.855 115.700 -0.012 0.000 2.402 58 S HA 0.035 4.505 4.470 0.000 0.000 0.229 58 S C 1.964 176.557 174.600 -0.012 0.000 1.021 58 S CA 0.423 58.615 58.200 -0.013 0.000 0.974 58 S CB -0.205 62.988 63.200 -0.011 0.000 0.800 58 S HN 0.315 nan 8.310 nan 0.000 0.484 59 L N 0.348 121.566 121.223 -0.009 0.000 2.463 59 L HA 0.230 4.570 4.340 0.000 0.000 0.219 59 L C 2.378 179.244 176.870 -0.006 0.000 1.088 59 L CA 0.229 55.065 54.840 -0.007 0.000 0.849 59 L CB -0.373 41.684 42.059 -0.003 0.000 1.012 59 L HN 0.374 nan 8.230 nan 0.000 0.468 60 M N 0.271 119.865 119.600 -0.009 0.000 2.089 60 M HA -0.240 4.240 4.480 0.000 0.000 0.257 60 M C 1.592 177.886 176.300 -0.009 0.000 1.071 60 M CA 1.867 57.161 55.300 -0.011 0.000 1.096 60 M CB 0.097 32.687 32.600 -0.017 0.000 1.330 60 M HN 0.123 nan 8.290 nan 0.000 0.403 61 E N -0.633 119.559 120.200 -0.014 0.000 2.479 61 E HA 0.021 4.371 4.350 0.000 0.000 0.193 61 E C 1.671 178.286 176.600 0.026 0.000 1.049 61 E CA 0.499 56.895 56.400 -0.005 0.000 0.870 61 E CB -0.245 29.434 29.700 -0.035 0.000 0.944 61 E HN 0.531 nan 8.360 nan 0.000 0.492 62 T N 1.467 116.026 114.554 0.007 0.000 2.652 62 T HA -0.120 4.230 4.350 0.000 0.000 0.267 62 T C -0.812 173.883 174.700 -0.009 0.000 1.039 62 T CA 1.332 63.429 62.100 -0.006 0.000 1.153 62 T CB -1.065 67.795 68.868 -0.013 0.000 0.863 62 T HN 0.162 nan 8.240 nan 0.000 0.428 63 P HA -0.153 nan 4.420 nan 0.000 0.216 63 P C 1.409 178.707 177.300 -0.003 0.000 1.150 63 P CA 1.067 64.166 63.100 -0.000 0.000 0.843 63 P CB -0.120 31.592 31.700 0.021 0.000 0.787 64 H N -0.037 119.003 119.070 -0.051 0.000 2.363 64 H HA 0.022 4.578 4.556 0.000 0.000 0.301 64 H C 1.962 177.245 175.328 -0.075 0.000 1.074 64 H CA 1.407 57.424 56.048 -0.051 0.000 1.354 64 H CB 0.010 29.749 29.762 -0.038 0.000 1.397 64 H HN -0.013 nan 8.280 nan 0.000 0.516 65 R N -0.085 120.451 120.500 0.059 0.000 2.096 65 R HA -0.077 4.263 4.340 0.000 0.000 0.235 65 R C 2.685 178.884 176.300 -0.169 0.000 1.127 65 R CA 1.488 57.573 56.100 -0.024 0.000 0.968 65 R CB -0.029 30.265 30.300 -0.010 0.000 0.861 65 R HN 0.354 nan 8.270 nan 0.000 0.440 66 I N 0.280 120.718 120.570 -0.220 0.000 2.202 66 I HA -0.214 3.956 4.170 0.000 0.000 0.242 66 I C 2.622 178.423 176.117 -0.527 0.000 1.091 66 I CA 1.101 62.146 61.300 -0.426 0.000 1.368 66 I CB -0.465 37.294 38.000 -0.402 0.000 1.058 66 I HN 0.168 nan 8.210 nan 0.000 0.410 67 A N 0.978 123.607 122.820 -0.318 0.000 1.908 67 A HA -0.283 4.037 4.320 0.000 0.000 0.218 67 A C 2.416 179.887 177.584 -0.187 0.000 1.181 67 A CA 2.094 54.014 52.037 -0.195 0.000 0.627 67 A CB -0.604 18.309 19.000 -0.146 0.000 0.818 67 A HN 0.376 nan 8.150 nan 0.000 0.445 68 K N -0.880 119.357 120.400 -0.271 0.000 2.057 68 K HA -0.145 4.175 4.320 0.000 0.000 0.207 68 K C 2.143 178.651 176.600 -0.152 0.000 1.049 68 K CA 1.666 57.826 56.287 -0.212 0.000 0.931 68 K CB -0.258 32.105 32.500 -0.228 0.000 0.714 68 K HN 0.552 nan 8.250 nan 0.000 0.440 69 M N -0.071 119.406 119.600 -0.206 0.000 2.086 69 M HA -0.209 4.271 4.480 0.000 0.000 0.261 69 M C 1.605 177.800 176.300 -0.174 0.000 1.067 69 M CA 1.590 56.764 55.300 -0.210 0.000 1.116 69 M CB -0.164 32.270 32.600 -0.277 0.000 1.348 69 M HN 0.114 nan 8.290 nan 0.000 0.407 70 Y N 0.078 120.228 120.300 -0.251 0.000 2.089 70 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 70 Y C 2.570 178.418 175.900 -0.088 0.000 1.139 70 Y CA 1.428 59.361 58.100 -0.278 0.000 1.123 70 Y CB -1.474 36.987 38.460 0.002 0.000 0.980 70 Y HN 0.072 nan 8.280 nan 0.000 0.493 71 V N 0.194 120.199 119.914 0.152 0.000 2.323 71 V HA -0.209 3.911 4.120 0.000 0.000 0.244 71 V C 1.635 177.752 176.094 0.039 0.000 1.041 71 V CA 2.237 64.599 62.300 0.104 0.000 1.025 71 V CB -0.444 31.423 31.823 0.072 0.000 0.656 71 V HN 0.320 nan 8.190 nan 0.000 0.451 72 D N -1.284 119.109 120.400 -0.011 0.000 2.366 72 D HA 0.046 4.686 4.640 0.000 0.000 0.205 72 D C 1.722 177.992 176.300 -0.049 0.000 1.022 72 D CA 0.412 54.397 54.000 -0.025 0.000 0.868 72 D CB 0.563 41.344 40.800 -0.032 0.000 0.953 72 D HN 0.582 nan 8.370 nan 0.000 0.514 73 E N 0.680 120.828 120.200 -0.086 0.000 2.343 73 E HA 0.135 4.485 4.350 0.000 0.000 0.223 73 E C 2.217 178.724 176.600 -0.154 0.000 0.977 73 E CA -0.219 56.113 56.400 -0.114 0.000 1.027 73 E CB 0.010 29.635 29.700 -0.125 0.000 1.769 73 E HN 0.065 nan 8.360 nan 0.000 0.531 74 I N -0.576 119.836 120.570 -0.263 0.000 2.530 74 I HA -0.134 4.036 4.170 0.000 0.000 0.257 74 I C 0.911 176.897 176.117 -0.219 0.000 1.179 74 I CA 1.375 62.474 61.300 -0.336 0.000 1.440 74 I CB -0.119 37.586 38.000 -0.492 0.000 1.087 74 I HN -0.017 nan 8.210 nan 0.000 0.440 75 F N 1.666 121.543 119.950 -0.122 0.000 2.668 75 F HA 0.269 4.796 4.527 0.000 0.000 0.301 75 F C 2.397 178.087 175.800 -0.184 0.000 1.106 75 F CA -0.539 57.356 58.000 -0.174 0.000 1.289 75 F CB -0.836 38.065 39.000 -0.164 0.000 1.006 75 F HN 0.155 nan 8.300 nan 0.000 0.535 76 S N -0.424 115.258 115.700 -0.030 0.000 2.420 76 S HA -0.164 4.306 4.470 0.000 0.000 0.237 76 S C 2.359 176.828 174.600 -0.217 0.000 1.023 76 S CA 1.366 59.518 58.200 -0.081 0.000 0.991 76 S CB -1.009 62.148 63.200 -0.072 0.000 0.792 76 S HN 0.387 nan 8.310 nan 0.000 0.488 77 G N 1.400 109.943 108.800 -0.427 0.000 2.509 77 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 77 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 77 G C 1.305 175.641 174.900 -0.940 0.000 1.124 77 G CA 0.543 44.988 45.100 -1.092 0.000 0.776 77 G HN 0.546 nan 8.290 nan 0.000 0.547 78 L N -0.027 120.951 121.223 -0.409 0.000 2.275 78 L HA 0.068 4.408 4.340 0.000 0.000 0.215 78 L C 0.671 177.469 176.870 -0.120 0.000 1.119 78 L CA 0.330 55.031 54.840 -0.232 0.000 0.790 78 L CB -0.043 41.941 42.059 -0.125 0.000 0.919 78 L HN 0.090 nan 8.230 nan 0.000 0.443 79 D N -1.272 119.074 120.400 -0.090 0.000 2.373 79 D HA 0.050 4.690 4.640 0.000 0.000 0.227 79 D C 0.474 176.868 176.300 0.156 0.000 1.091 79 D CA -0.433 53.598 54.000 0.051 0.000 0.840 79 D CB 0.817 41.648 40.800 0.051 0.000 1.060 79 D HN -0.012 nan 8.370 nan 0.000 0.502 80 Y N 2.321 122.724 120.300 0.171 0.000 2.716 80 Y HA -0.031 4.519 4.550 0.000 0.000 0.302 80 Y C 2.189 178.156 175.900 0.111 0.000 1.160 80 Y CA 0.793 59.000 58.100 0.179 0.000 1.362 80 Y CB -0.008 38.439 38.460 -0.023 0.000 0.988 80 Y HN 0.598 nan 8.280 nan 0.000 0.546 81 A N -0.099 122.844 122.820 0.204 0.000 2.066 81 A HA -0.127 4.193 4.320 0.000 0.000 0.218 81 A C 1.848 179.509 177.584 0.129 0.000 1.157 81 A CA 1.269 53.386 52.037 0.133 0.000 0.670 81 A CB -0.256 18.801 19.000 0.095 0.000 0.804 81 A HN 0.373 nan 8.150 nan 0.000 0.453 82 N N -1.114 117.691 118.700 0.174 0.000 2.336 82 N HA 0.072 4.812 4.740 0.000 0.000 0.189 82 N C -0.107 175.482 175.510 0.131 0.000 1.113 82 N CA -0.141 53.008 53.050 0.167 0.000 0.858 82 N CB -0.135 38.457 38.487 0.175 0.000 0.970 82 N HN 0.479 nan 8.380 nan 0.000 0.471 83 F N 4.456 124.279 119.950 -0.212 0.000 2.607 83 F HA 0.060 4.587 4.527 0.000 0.000 0.374 83 F C -1.473 174.126 175.800 -0.335 0.000 1.104 83 F CA -1.509 56.058 58.000 -0.723 0.000 1.296 83 F CB 0.366 38.986 39.000 -0.633 0.000 1.085 83 F HN 0.018 nan 8.300 nan 0.000 0.584 84 P HA -0.003 nan 4.420 nan 0.000 0.269 84 P C -1.498 175.710 177.300 -0.154 0.000 1.215 84 P CA -0.191 62.669 63.100 -0.400 0.000 0.780 84 P CB 0.505 31.912 31.700 -0.488 0.000 0.898 85 K N 2.392 122.753 120.400 -0.066 0.000 2.316 85 K HA 0.277 4.597 4.320 0.000 0.000 0.289 85 K C 0.175 176.769 176.600 -0.009 0.000 1.070 85 K CA -0.509 55.779 56.287 0.001 0.000 0.928 85 K CB 0.241 32.741 32.500 -0.001 0.000 1.039 85 K HN 0.351 nan 8.250 nan 0.000 0.480 86 I N 3.536 124.127 120.570 0.034 0.000 2.371 86 I HA 0.080 4.250 4.170 0.000 0.000 0.290 86 I C 0.810 176.937 176.117 0.017 0.000 1.028 86 I CA -0.127 61.188 61.300 0.025 0.000 1.345 86 I CB 0.631 38.679 38.000 0.079 0.000 1.407 86 I HN 0.624 nan 8.210 nan 0.000 0.501 87 T N 5.695 120.252 114.554 0.004 0.000 2.861 87 T HA 0.840 5.190 4.350 0.000 0.000 0.287 87 T C -0.599 174.106 174.700 0.008 0.000 1.003 87 T CA -0.701 61.404 62.100 0.008 0.000 0.977 87 T CB 1.808 70.680 68.868 0.007 0.000 0.996 87 T HN 0.343 nan 8.240 nan 0.000 0.448 88 L N 2.613 123.844 121.223 0.013 0.000 2.303 88 L HA 0.821 5.161 4.340 0.000 0.000 0.256 88 L C -0.589 176.296 176.870 0.026 0.000 1.034 88 L CA -1.564 53.287 54.840 0.019 0.000 0.832 88 L CB 2.191 44.260 42.059 0.017 0.000 1.403 88 L HN 0.858 nan 8.230 nan 0.000 0.419 89 I N -2.847 117.744 120.570 0.036 0.000 2.865 89 I HA 0.506 4.676 4.170 0.000 0.000 0.302 89 I C -0.676 175.465 176.117 0.040 0.000 1.140 89 I CA -0.785 60.536 61.300 0.034 0.000 1.021 89 I CB 2.128 40.149 38.000 0.035 0.000 1.233 89 I HN 0.569 nan 8.210 nan 0.000 0.427 90 E N 2.813 123.033 120.200 0.033 0.000 2.415 90 E HA -0.041 4.309 4.350 0.000 0.000 0.263 90 E C -0.154 176.468 176.600 0.037 0.000 0.995 90 E CA -0.140 56.280 56.400 0.032 0.000 0.915 90 E CB 0.569 30.283 29.700 0.024 0.000 0.951 90 E HN 0.617 nan 8.360 nan 0.000 0.449 91 N N 4.200 122.925 118.700 0.042 0.000 3.193 91 N HA -0.024 4.716 4.740 0.000 0.000 0.312 91 N C 0.101 175.628 175.510 0.028 0.000 1.261 91 N CA 0.303 53.379 53.050 0.042 0.000 1.208 91 N CB 0.080 38.597 38.487 0.050 0.000 1.471 91 N HN 0.409 nan 8.380 nan 0.000 0.548 92 K N 0.330 120.745 120.400 0.025 0.000 2.211 92 K HA -0.068 4.252 4.320 0.000 0.000 0.203 92 K C 1.242 177.852 176.600 0.015 0.000 1.050 92 K CA 1.121 57.419 56.287 0.018 0.000 0.945 92 K CB 0.075 32.585 32.500 0.017 0.000 0.732 92 K HN 0.358 nan 8.250 nan 0.000 0.451 93 M N 0.895 120.506 119.600 0.017 0.000 2.460 93 M HA -0.036 4.444 4.480 0.000 0.000 0.263 93 M C -0.058 176.247 176.300 0.009 0.000 1.071 93 M CA 1.065 56.373 55.300 0.013 0.000 1.096 93 M CB -0.404 32.204 32.600 0.014 0.000 1.408 93 M HN -0.059 nan 8.290 nan 0.000 0.463 94 K N -0.069 120.338 120.400 0.010 0.000 3.150 94 K HA -0.123 4.197 4.320 0.000 0.000 0.267 94 K C -1.015 175.584 176.600 -0.001 0.000 1.028 94 K CA -0.131 56.160 56.287 0.006 0.000 0.753 94 K CB -2.381 30.121 32.500 0.004 0.000 1.288 94 K HN 0.188 nan 8.250 nan 0.000 0.473 95 V N 2.412 122.324 119.914 -0.003 0.000 2.439 95 V HA 0.018 4.138 4.120 0.000 0.000 0.271 95 V C 1.042 177.118 176.094 -0.030 0.000 1.040 95 V CA 0.508 62.796 62.300 -0.020 0.000 1.002 95 V CB 0.944 32.749 31.823 -0.030 0.000 1.000 95 V HN 0.424 nan 8.190 nan 0.000 0.477 96 D N 2.752 123.131 120.400 -0.034 0.000 2.623 96 D HA 0.191 4.831 4.640 0.000 0.000 0.252 96 D C 0.101 176.368 176.300 -0.054 0.000 1.294 96 D CA -0.311 53.666 54.000 -0.040 0.000 0.824 96 D CB 0.628 41.411 40.800 -0.029 0.000 1.070 96 D HN 0.384 nan 8.370 nan 0.000 0.487 97 E N 0.997 121.159 120.200 -0.063 0.000 2.256 97 E HA 0.310 4.660 4.350 0.000 0.000 0.267 97 E C 0.511 177.061 176.600 -0.083 0.000 0.892 97 E CA -0.757 55.607 56.400 -0.059 0.000 0.775 97 E CB 2.451 32.130 29.700 -0.036 0.000 1.207 97 E HN 0.292 nan 8.360 nan 0.000 0.420 98 M N -0.200 119.373 119.600 -0.045 0.000 2.248 98 M HA 0.303 4.783 4.480 0.000 0.000 0.337 98 M C -0.394 175.859 176.300 -0.079 0.000 1.121 98 M CA -0.226 55.055 55.300 -0.032 0.000 1.155 98 M CB 0.226 32.948 32.600 0.204 0.000 1.514 98 M HN -0.036 nan 8.290 nan 0.000 0.452 99 V N 2.534 122.325 119.914 -0.206 0.000 2.417 99 V HA 0.475 4.595 4.120 0.000 0.000 0.291 99 V C -0.195 175.903 176.094 0.007 0.000 1.024 99 V CA -0.428 61.789 62.300 -0.137 0.000 0.861 99 V CB 1.842 33.508 31.823 -0.261 0.000 0.985 99 V HN 1.039 nan 8.190 nan 0.000 0.436 100 T N 4.144 118.739 114.554 0.068 0.000 2.824 100 T HA 0.574 4.924 4.350 0.000 0.000 0.282 100 T C -0.546 174.211 174.700 0.095 0.000 0.993 100 T CA -0.468 61.700 62.100 0.113 0.000 0.967 100 T CB 1.800 70.742 68.868 0.123 0.000 0.960 100 T HN 0.295 nan 8.240 nan 0.000 0.441 101 V N 4.874 124.850 119.914 0.104 0.000 2.334 101 V HA 0.460 4.580 4.120 0.000 0.000 0.281 101 V C 0.352 176.481 176.094 0.058 0.000 1.016 101 V CA -0.925 61.421 62.300 0.076 0.000 0.832 101 V CB 0.763 32.634 31.823 0.079 0.000 0.999 101 V HN 0.820 nan 8.190 nan 0.000 0.439 102 R N 2.498 123.017 120.500 0.031 0.000 2.643 102 R HA 0.619 4.959 4.340 0.000 0.000 0.272 102 R C -0.632 175.670 176.300 0.005 0.000 0.995 102 R CA -0.695 55.407 56.100 0.003 0.000 1.032 102 R CB 0.859 31.137 30.300 -0.036 0.000 1.126 102 R HN 0.514 nan 8.270 nan 0.000 0.505 103 D N 0.550 120.945 120.400 -0.008 0.000 2.723 103 D HA -0.156 4.484 4.640 0.000 0.000 0.236 103 D C -0.431 175.872 176.300 0.005 0.000 1.138 103 D CA 0.950 54.947 54.000 -0.006 0.000 0.676 103 D CB -1.096 39.701 40.800 -0.004 0.000 1.069 103 D HN 0.529 nan 8.370 nan 0.000 0.430 104 I N 0.826 121.403 120.570 0.011 0.000 2.533 104 I HA -0.025 4.145 4.170 0.000 0.000 0.284 104 I C 1.321 177.444 176.117 0.010 0.000 1.109 104 I CA 0.224 61.533 61.300 0.015 0.000 1.412 104 I CB 0.685 38.698 38.000 0.023 0.000 1.396 104 I HN -0.187 nan 8.210 nan 0.000 0.543 105 T N 7.802 122.360 114.554 0.007 0.000 2.928 105 T HA 0.237 4.587 4.350 0.000 0.000 0.305 105 T C -0.272 174.431 174.700 0.004 0.000 1.035 105 T CA 0.180 62.282 62.100 0.004 0.000 1.145 105 T CB 0.278 69.146 68.868 -0.001 0.000 0.963 105 T HN 0.350 nan 8.240 nan 0.000 0.545 106 L N 4.315 125.540 121.223 0.003 0.000 2.439 106 L HA 0.582 4.922 4.340 0.000 0.000 0.270 106 L C -0.355 176.511 176.870 -0.006 0.000 0.972 106 L CA -0.499 54.343 54.840 0.003 0.000 0.836 106 L CB 1.756 43.822 42.059 0.011 0.000 1.255 106 L HN 0.765 nan 8.230 nan 0.000 0.404 107 T N 0.691 115.236 114.554 -0.016 0.000 2.809 107 T HA 0.720 5.070 4.350 0.000 0.000 0.284 107 T C -0.546 174.135 174.700 -0.032 0.000 0.992 107 T CA -0.532 61.553 62.100 -0.025 0.000 0.957 107 T CB 1.761 70.608 68.868 -0.036 0.000 0.942 107 T HN 0.534 nan 8.240 nan 0.000 0.439 108 S N 1.747 117.427 115.700 -0.033 0.000 2.794 108 S HA 0.852 5.322 4.470 0.000 0.000 0.299 108 S C -1.194 173.392 174.600 -0.024 0.000 1.179 108 S CA -0.613 57.570 58.200 -0.029 0.000 0.838 108 S CB 1.784 64.967 63.200 -0.028 0.000 1.206 108 S HN 0.911 nan 8.310 nan 0.000 0.523 109 T N 1.430 115.983 114.554 -0.001 0.000 2.916 109 T HA 0.458 4.808 4.350 0.000 0.000 0.298 109 T C -0.223 174.490 174.700 0.021 0.000 1.031 109 T CA -0.527 61.585 62.100 0.020 0.000 0.993 109 T CB 0.440 69.344 68.868 0.060 0.000 1.045 109 T HN 0.980 nan 8.240 nan 0.000 0.454 110 C N 2.700 122.047 119.300 0.079 0.000 2.601 110 C HA 0.463 4.923 4.460 0.000 0.000 0.409 110 C C 1.725 176.824 174.990 0.181 0.000 1.293 110 C CA -0.537 58.568 59.018 0.144 0.000 2.101 110 C CB -0.298 27.592 27.740 0.251 0.000 2.639 110 C HN 1.080 nan 8.230 nan 0.000 0.592 111 E N 2.091 122.387 120.200 0.160 0.000 2.481 111 E HA -0.069 4.281 4.350 0.000 0.000 0.195 111 E C 1.616 178.371 176.600 0.258 0.000 1.047 111 E CA 1.062 57.613 56.400 0.251 0.000 0.867 111 E CB -0.065 29.708 29.700 0.122 0.000 0.858 111 E HN 0.866 nan 8.360 nan 0.000 0.513 112 S N 0.501 116.298 115.700 0.161 0.000 2.395 112 S HA -0.109 4.361 4.470 0.000 0.000 0.225 112 S C 1.237 175.701 174.600 -0.227 0.000 1.027 112 S CA 1.027 59.205 58.200 -0.035 0.000 0.965 112 S CB -0.330 62.873 63.200 0.004 0.000 0.812 112 S HN 0.449 nan 8.310 nan 0.000 0.482 113 H N -1.358 117.829 119.070 0.195 0.000 3.233 113 H HA 0.425 4.981 4.556 0.000 0.000 0.263 113 H C -0.754 174.767 175.328 0.321 0.000 1.168 113 H CA -0.388 55.766 56.048 0.177 0.000 1.159 113 H CB 0.394 30.243 29.762 0.145 0.000 1.593 113 H HN 0.182 nan 8.280 nan 0.000 0.580 114 F N 0.629 120.675 119.950 0.159 0.000 3.039 114 F HA -0.200 4.327 4.527 0.000 0.000 0.287 114 F C -0.520 175.389 175.800 0.182 0.000 0.956 114 F CA -0.089 58.010 58.000 0.166 0.000 0.971 114 F CB -1.966 37.114 39.000 0.134 0.000 0.943 114 F HN -0.077 nan 8.300 nan 0.000 0.766 115 V N -0.669 119.423 119.914 0.297 0.000 3.019 115 V HA 0.499 4.619 4.120 0.000 0.000 0.317 115 V C 0.754 176.931 176.094 0.138 0.000 1.094 115 V CA -0.911 61.513 62.300 0.207 0.000 1.000 115 V CB 2.240 34.196 31.823 0.222 0.000 1.060 115 V HN 0.202 nan 8.190 nan 0.000 0.443 116 T N 3.778 118.389 114.554 0.095 0.000 2.946 116 T HA 0.341 4.691 4.350 0.000 0.000 0.311 116 T C -0.227 174.549 174.700 0.128 0.000 1.063 116 T CA 0.654 62.788 62.100 0.058 0.000 1.139 116 T CB -0.077 68.751 68.868 -0.067 0.000 0.994 116 T HN 0.362 nan 8.240 nan 0.000 0.547 117 I N 2.636 123.221 120.570 0.024 0.000 2.447 117 I HA 0.274 4.444 4.170 0.000 0.000 0.287 117 I C -0.643 175.468 176.117 -0.010 0.000 1.023 117 I CA -0.790 60.452 61.300 -0.096 0.000 1.083 117 I CB 1.896 39.741 38.000 -0.257 0.000 1.245 117 I HN 0.549 nan 8.210 nan 0.000 0.434 118 D N 5.329 125.763 120.400 0.058 0.000 2.381 118 D HA 0.688 5.328 4.640 0.000 0.000 0.235 118 D C -0.274 176.045 176.300 0.031 0.000 1.068 118 D CA -0.088 53.955 54.000 0.073 0.000 0.832 118 D CB 1.589 42.502 40.800 0.188 0.000 1.101 118 D HN 0.669 nan 8.370 nan 0.000 0.515 119 G N 2.248 111.055 108.800 0.012 0.000 2.866 119 G HA2 0.648 4.608 3.960 0.000 0.000 0.289 119 G HA3 0.648 4.608 3.960 0.000 0.000 0.289 119 G C -1.272 173.633 174.900 0.008 0.000 1.396 119 G CA -0.830 44.276 45.100 0.009 0.000 0.848 119 G HN 0.359 nan 8.290 nan 0.000 0.515 120 K N -0.612 119.792 120.400 0.006 0.000 2.501 120 K HA 0.655 4.975 4.320 0.000 0.000 0.252 120 K C -0.821 175.783 176.600 0.007 0.000 0.934 120 K CA -0.596 55.692 56.287 0.002 0.000 0.797 120 K CB 2.582 35.075 32.500 -0.012 0.000 1.270 120 K HN 0.747 nan 8.250 nan 0.000 0.431 121 A N 1.435 124.264 122.820 0.015 0.000 2.330 121 A HA 0.783 5.103 4.320 0.000 0.000 0.329 121 A C -0.774 176.829 177.584 0.031 0.000 1.135 121 A CA -0.521 51.534 52.037 0.029 0.000 0.817 121 A CB 1.442 20.466 19.000 0.039 0.000 1.269 121 A HN 0.525 nan 8.150 nan 0.000 0.469 122 T N 0.980 115.568 114.554 0.057 0.000 2.879 122 T HA 0.563 4.913 4.350 0.000 0.000 0.290 122 T C -1.013 173.794 174.700 0.179 0.000 0.993 122 T CA -0.286 61.862 62.100 0.080 0.000 0.975 122 T CB 1.210 70.080 68.868 0.002 0.000 0.981 122 T HN 0.535 nan 8.240 nan 0.000 0.439 123 V N 2.225 122.229 119.914 0.149 0.000 2.588 123 V HA 0.926 5.046 4.120 0.000 0.000 0.304 123 V C -0.326 175.830 176.094 0.103 0.000 1.042 123 V CA -0.771 61.583 62.300 0.090 0.000 0.877 123 V CB 1.739 33.589 31.823 0.044 0.000 0.996 123 V HN 1.106 nan 8.190 nan 0.000 0.425 124 A N 4.294 127.065 122.820 -0.083 0.000 2.498 124 A HA 1.043 5.363 4.320 0.000 0.000 0.298 124 A C -1.500 176.014 177.584 -0.117 0.000 1.075 124 A CA -0.594 51.404 52.037 -0.065 0.000 0.714 124 A CB 2.060 21.015 19.000 -0.075 0.000 1.299 124 A HN 1.581 nan 8.150 nan 0.000 0.407 125 Y N -1.042 119.245 120.300 -0.021 0.000 2.592 125 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 125 Y C -1.689 174.328 175.900 0.196 0.000 1.136 125 Y CA -1.486 56.669 58.100 0.092 0.000 1.042 125 Y CB 0.734 39.205 38.460 0.019 0.000 1.325 125 Y HN 0.533 nan 8.280 nan 0.000 0.457 126 I N 4.106 124.745 120.570 0.116 0.000 2.312 126 I HA 0.413 4.583 4.170 0.000 0.000 0.290 126 I C -2.495 173.613 176.117 -0.015 0.000 1.008 126 I CA -2.191 59.071 61.300 -0.064 0.000 1.226 126 I CB 1.675 39.664 38.000 -0.019 0.000 1.371 126 I HN 0.401 nan 8.210 nan 0.000 0.468 127 P HA 0.099 nan 4.420 nan 0.000 0.267 127 P C -0.132 177.220 177.300 0.087 0.000 1.205 127 P CA -0.087 63.065 63.100 0.087 0.000 0.765 127 P CB 1.195 32.901 31.700 0.010 0.000 0.828 128 K N 2.453 122.929 120.400 0.126 0.000 2.786 128 K HA 0.050 4.370 4.320 0.000 0.000 0.224 128 K C 0.737 177.375 176.600 0.062 0.000 1.089 128 K CA 0.300 56.632 56.287 0.074 0.000 1.162 128 K CB -0.050 32.493 32.500 0.073 0.000 1.585 128 K HN 0.216 nan 8.250 nan 0.000 0.466 129 D N 0.323 120.760 120.400 0.062 0.000 2.301 129 D HA 0.019 4.659 4.640 0.000 0.000 0.206 129 D C 0.178 176.513 176.300 0.058 0.000 0.979 129 D CA 0.424 54.453 54.000 0.048 0.000 0.874 129 D CB 0.656 41.478 40.800 0.036 0.000 0.968 129 D HN 0.258 nan 8.370 nan 0.000 0.510 130 S N -0.487 115.260 115.700 0.080 0.000 2.599 130 S HA 0.628 5.098 4.470 0.000 0.000 0.294 130 S C -0.566 174.121 174.600 0.146 0.000 1.094 130 S CA -0.836 57.414 58.200 0.085 0.000 0.931 130 S CB 2.727 65.959 63.200 0.054 0.000 1.093 130 S HN -0.183 nan 8.310 nan 0.000 0.488 131 V N 2.541 122.535 119.914 0.133 0.000 2.384 131 V HA 0.451 4.571 4.120 0.000 0.000 0.287 131 V C 0.002 176.169 176.094 0.121 0.000 1.020 131 V CA -0.748 61.671 62.300 0.199 0.000 0.850 131 V CB 1.253 33.161 31.823 0.143 0.000 0.987 131 V HN 0.946 nan 8.190 nan 0.000 0.436 132 I N 3.348 123.972 120.570 0.090 0.000 2.662 132 I HA 0.562 4.732 4.170 0.000 0.000 0.291 132 I C 1.098 177.235 176.117 0.033 0.000 1.046 132 I CA -0.033 61.260 61.300 -0.012 0.000 1.361 132 I CB 1.172 39.072 38.000 -0.168 0.000 1.429 132 I HN 0.732 nan 8.210 nan 0.000 0.558 133 G N 6.219 115.026 108.800 0.011 0.000 2.343 133 G HA2 0.183 4.143 3.960 0.000 0.000 0.254 133 G HA3 0.183 4.143 3.960 0.000 0.000 0.254 133 G C 0.799 175.710 174.900 0.018 0.000 1.277 133 G CA -0.401 44.710 45.100 0.019 0.000 0.909 133 G HN 0.803 nan 8.290 nan 0.000 0.502 134 L N 2.514 123.761 121.223 0.039 0.000 2.010 134 L HA -0.275 4.065 4.340 0.000 0.000 0.219 134 L C 3.242 180.123 176.870 0.019 0.000 1.077 134 L CA 2.163 57.029 54.840 0.043 0.000 0.773 134 L CB -0.547 41.540 42.059 0.048 0.000 0.892 134 L HN 0.723 nan 8.230 nan 0.000 0.436 135 S N -0.821 114.884 115.700 0.007 0.000 2.440 135 S HA -0.156 4.314 4.470 0.000 0.000 0.238 135 S C 1.860 176.445 174.600 -0.025 0.000 1.010 135 S CA 0.766 58.962 58.200 -0.007 0.000 0.972 135 S CB -0.274 62.920 63.200 -0.010 0.000 0.774 135 S HN 0.316 nan 8.310 nan 0.000 0.501 136 K N 1.584 121.964 120.400 -0.033 0.000 2.147 136 K HA 0.150 4.470 4.320 0.000 0.000 0.205 136 K C 1.995 178.557 176.600 -0.064 0.000 1.049 136 K CA 0.995 57.244 56.287 -0.063 0.000 0.936 136 K CB -0.802 31.662 32.500 -0.060 0.000 0.722 136 K HN 0.499 nan 8.250 nan 0.000 0.446 137 I N 1.812 122.360 120.570 -0.037 0.000 2.179 137 I HA -0.304 3.866 4.170 0.000 0.000 0.242 137 I C 2.037 178.151 176.117 -0.006 0.000 1.088 137 I CA 1.175 62.461 61.300 -0.022 0.000 1.357 137 I CB -0.370 37.631 38.000 0.003 0.000 1.051 137 I HN 0.256 nan 8.210 nan 0.000 0.409 138 N N 0.900 119.597 118.700 -0.005 0.000 2.084 138 N HA -0.181 4.559 4.740 0.000 0.000 0.190 138 N C 1.948 177.449 175.510 -0.016 0.000 1.030 138 N CA 1.274 54.323 53.050 -0.002 0.000 0.849 138 N CB -0.241 38.245 38.487 -0.003 0.000 1.012 138 N HN 0.410 nan 8.380 nan 0.000 0.423 139 R N 0.859 121.331 120.500 -0.046 0.000 2.081 139 R HA -0.020 4.320 4.340 0.000 0.000 0.235 139 R C 2.333 178.574 176.300 -0.098 0.000 1.131 139 R CA 0.888 56.939 56.100 -0.081 0.000 0.960 139 R CB -0.392 29.835 30.300 -0.122 0.000 0.856 139 R HN 0.270 nan 8.270 nan 0.000 0.436 140 I N 0.383 120.891 120.570 -0.102 0.000 2.226 140 I HA -0.252 3.918 4.170 0.000 0.000 0.245 140 I C 2.328 178.546 176.117 0.169 0.000 1.100 140 I CA 1.082 62.354 61.300 -0.047 0.000 1.374 140 I CB -0.250 37.756 38.000 0.010 0.000 1.057 140 I HN -0.039 nan 8.210 nan 0.000 0.413 141 V N 0.323 120.310 119.914 0.122 0.000 2.287 141 V HA -0.300 3.820 4.120 0.000 0.000 0.248 141 V C 2.486 178.650 176.094 0.115 0.000 1.053 141 V CA 1.741 64.125 62.300 0.139 0.000 1.027 141 V CB -0.643 31.222 31.823 0.071 0.000 0.646 141 V HN 0.461 nan 8.190 nan 0.000 0.447 142 Q N -1.330 118.499 119.800 0.048 0.000 2.224 142 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 142 Q C 2.037 178.016 176.000 -0.034 0.000 0.970 142 Q CA 1.532 57.337 55.803 0.004 0.000 0.865 142 Q CB -0.383 28.345 28.738 -0.017 0.000 0.922 142 Q HN 0.708 nan 8.270 nan 0.000 0.445 143 F N 0.353 120.179 119.950 -0.207 0.000 2.051 143 F HA -0.211 4.316 4.527 0.000 0.000 0.296 143 F C 1.701 177.273 175.800 -0.379 0.000 1.122 143 F CA 1.343 59.109 58.000 -0.390 0.000 1.201 143 F CB -0.403 38.185 39.000 -0.686 0.000 0.978 143 F HN -0.061 nan 8.300 nan 0.000 0.472 144 F N 0.494 120.413 119.950 -0.051 0.000 2.293 144 F HA 0.014 4.541 4.527 0.000 0.000 0.300 144 F C 2.507 178.221 175.800 -0.144 0.000 1.086 144 F CA 0.905 58.827 58.000 -0.129 0.000 1.375 144 F CB -1.355 37.680 39.000 0.059 0.000 1.045 144 F HN 0.092 nan 8.300 nan 0.000 0.516 145 A N -0.790 122.059 122.820 0.048 0.000 1.930 145 A HA -0.126 4.194 4.320 0.000 0.000 0.217 145 A C 1.516 179.070 177.584 -0.051 0.000 1.175 145 A CA 0.848 52.890 52.037 0.008 0.000 0.627 145 A CB -0.507 18.500 19.000 0.011 0.000 0.815 145 A HN 0.167 nan 8.150 nan 0.000 0.443 146 Q N 1.033 120.757 119.800 -0.125 0.000 3.159 146 Q HA 0.256 4.596 4.340 0.000 0.000 0.280 146 Q C -0.537 175.413 176.000 -0.083 0.000 1.403 146 Q CA 0.563 56.298 55.803 -0.112 0.000 0.957 146 Q CB -0.475 28.162 28.738 -0.169 0.000 1.729 146 Q HN 0.586 nan 8.270 nan 0.000 0.551 147 R N 0.069 120.565 120.500 -0.007 0.000 2.712 147 R HA 0.397 4.737 4.340 0.000 0.000 0.272 147 R C -2.928 173.284 176.300 -0.147 0.000 1.032 147 R CA -2.043 54.007 56.100 -0.083 0.000 0.874 147 R CB 1.181 31.383 30.300 -0.164 0.000 1.256 147 R HN 0.006 nan 8.270 nan 0.000 0.468 148 P HA 0.101 nan 4.420 nan 0.000 0.276 148 P C -0.939 176.261 177.300 -0.166 0.000 1.253 148 P CA 0.006 62.839 63.100 -0.446 0.000 0.766 148 P CB 0.819 32.119 31.700 -0.667 0.000 0.845 149 Q N 1.501 121.267 119.800 -0.057 0.000 2.552 149 Q HA 0.618 4.958 4.340 0.000 0.000 0.289 149 Q C -1.030 175.004 176.000 0.057 0.000 1.097 149 Q CA -0.939 54.865 55.803 0.002 0.000 0.812 149 Q CB 2.483 31.230 28.738 0.014 0.000 1.460 149 Q HN 0.075 nan 8.270 nan 0.000 0.452 150 V N 1.747 121.700 119.914 0.065 0.000 2.482 150 V HA 0.122 4.242 4.120 0.000 0.000 0.295 150 V C 1.120 177.269 176.094 0.092 0.000 1.026 150 V CA -0.310 62.044 62.300 0.089 0.000 0.856 150 V CB 1.599 33.456 31.823 0.055 0.000 1.001 150 V HN 0.784 nan 8.190 nan 0.000 0.424 151 Q N 2.758 122.646 119.800 0.146 0.000 2.173 151 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 151 Q C 1.512 177.556 176.000 0.073 0.000 0.989 151 Q CA 2.557 58.437 55.803 0.127 0.000 0.872 151 Q CB 0.322 29.188 28.738 0.213 0.000 0.909 151 Q HN 0.887 nan 8.270 nan 0.000 0.420 152 E N -0.106 120.129 120.200 0.058 0.000 2.077 152 E HA -0.182 4.168 4.350 0.000 0.000 0.193 152 E C 1.906 178.519 176.600 0.020 0.000 0.989 152 E CA 1.225 57.645 56.400 0.033 0.000 0.800 152 E CB -0.154 29.561 29.700 0.024 0.000 0.746 152 E HN 0.257 nan 8.360 nan 0.000 0.452 153 R N 0.395 120.908 120.500 0.022 0.000 2.066 153 R HA -0.115 4.225 4.340 0.000 0.000 0.232 153 R C 2.279 178.574 176.300 -0.008 0.000 1.131 153 R CA 0.996 57.100 56.100 0.007 0.000 0.955 153 R CB -0.376 29.934 30.300 0.016 0.000 0.851 153 R HN 0.211 nan 8.270 nan 0.000 0.432 154 L N 1.190 122.420 121.223 0.012 0.000 2.021 154 L HA -0.203 4.137 4.340 0.000 0.000 0.215 154 L C 1.906 178.762 176.870 -0.022 0.000 1.074 154 L CA 2.346 57.192 54.840 0.010 0.000 0.760 154 L CB -0.932 41.154 42.059 0.044 0.000 0.889 154 L HN 0.214 nan 8.230 nan 0.000 0.433 155 T N -0.777 113.774 114.554 -0.005 0.000 2.746 155 T HA -0.174 4.176 4.350 0.000 0.000 0.267 155 T C 1.828 176.497 174.700 -0.051 0.000 1.039 155 T CA 1.387 63.479 62.100 -0.013 0.000 1.142 155 T CB -0.241 68.634 68.868 0.012 0.000 0.866 155 T HN 0.414 nan 8.240 nan 0.000 0.444 156 Q N 1.397 121.165 119.800 -0.054 0.000 2.020 156 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 156 Q C 2.523 178.443 176.000 -0.133 0.000 0.982 156 Q CA 1.538 57.299 55.803 -0.070 0.000 0.838 156 Q CB -0.549 28.160 28.738 -0.048 0.000 0.899 156 Q HN 0.658 nan 8.270 nan 0.000 0.423 157 Q N 0.158 119.837 119.800 -0.202 0.000 2.045 157 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 157 Q C 2.269 177.924 176.000 -0.575 0.000 0.991 157 Q CA 1.408 56.949 55.803 -0.437 0.000 0.851 157 Q CB -0.302 28.084 28.738 -0.588 0.000 0.911 157 Q HN 0.380 nan 8.270 nan 0.000 0.418 158 I N 0.260 120.591 120.570 -0.398 0.000 2.226 158 I HA -0.280 3.890 4.170 0.000 0.000 0.245 158 I C 2.324 178.370 176.117 -0.119 0.000 1.100 158 I CA 0.636 61.817 61.300 -0.199 0.000 1.374 158 I CB -0.261 37.718 38.000 -0.036 0.000 1.057 158 I HN 0.223 nan 8.210 nan 0.000 0.413 159 L N 0.848 122.001 121.223 -0.117 0.000 1.994 159 L HA -0.208 4.132 4.340 0.000 0.000 0.208 159 L C 2.368 179.195 176.870 -0.072 0.000 1.071 159 L CA 1.957 56.742 54.840 -0.091 0.000 0.745 159 L CB -0.474 41.533 42.059 -0.085 0.000 0.892 159 L HN 0.049 nan 8.230 nan 0.000 0.431 160 I N 0.435 120.956 120.570 -0.081 0.000 2.127 160 I HA -0.279 3.891 4.170 0.000 0.000 0.241 160 I C 2.783 178.892 176.117 -0.014 0.000 1.075 160 I CA 1.568 62.839 61.300 -0.049 0.000 1.334 160 I CB -2.171 35.796 38.000 -0.056 0.000 1.040 160 I HN 0.393 nan 8.210 nan 0.000 0.405 161 A N 1.018 123.831 122.820 -0.013 0.000 1.892 161 A HA -0.201 4.119 4.320 0.000 0.000 0.218 161 A C 2.442 180.094 177.584 0.113 0.000 1.188 161 A CA 1.714 53.832 52.037 0.135 0.000 0.631 161 A CB -1.011 18.163 19.000 0.289 0.000 0.822 161 A HN 0.435 nan 8.150 nan 0.000 0.447 162 L N -1.090 120.159 121.223 0.045 0.000 2.093 162 L HA -0.233 4.107 4.340 0.000 0.000 0.208 162 L C 2.923 179.775 176.870 -0.029 0.000 1.085 162 L CA 1.449 56.283 54.840 -0.010 0.000 0.755 162 L CB -0.573 41.450 42.059 -0.059 0.000 0.904 162 L HN 0.507 nan 8.230 nan 0.000 0.435 163 Q N -0.647 119.144 119.800 -0.015 0.000 2.050 163 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 163 Q C 2.206 178.208 176.000 0.004 0.000 0.980 163 Q CA 2.093 57.894 55.803 -0.003 0.000 0.840 163 Q CB -0.285 28.453 28.738 0.001 0.000 0.898 163 Q HN 0.466 nan 8.270 nan 0.000 0.424 164 T N 1.755 116.316 114.554 0.012 0.000 2.622 164 T HA -0.160 4.190 4.350 0.000 0.000 0.266 164 T C 1.893 176.602 174.700 0.015 0.000 1.047 164 T CA 1.192 63.301 62.100 0.014 0.000 1.159 164 T CB -0.349 68.533 68.868 0.023 0.000 0.863 164 T HN 0.179 nan 8.240 nan 0.000 0.422 165 L N 0.122 121.363 121.223 0.030 0.000 2.131 165 L HA -0.005 4.335 4.340 0.000 0.000 0.210 165 L C 2.217 179.079 176.870 -0.013 0.000 1.092 165 L CA 1.039 55.894 54.840 0.025 0.000 0.759 165 L CB -0.457 41.636 42.059 0.056 0.000 0.903 165 L HN 0.247 nan 8.230 nan 0.000 0.435 166 L N -0.780 120.420 121.223 -0.038 0.000 2.529 166 L HA 0.205 4.545 4.340 0.000 0.000 0.223 166 L C 1.333 178.209 176.870 0.010 0.000 1.113 166 L CA 0.362 55.173 54.840 -0.048 0.000 0.861 166 L CB -0.218 41.764 42.059 -0.128 0.000 1.012 166 L HN 0.377 nan 8.230 nan 0.000 0.461 167 G N 1.135 109.942 108.800 0.012 0.000 2.273 167 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 167 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 167 G C 0.019 174.941 174.900 0.036 0.000 1.047 167 G CA 0.530 45.643 45.100 0.021 0.000 0.869 167 G HN 0.314 nan 8.290 nan 0.000 0.502 168 T N -1.141 113.440 114.554 0.045 0.000 2.932 168 T HA 0.453 4.803 4.350 0.000 0.000 0.318 168 T C 0.521 175.259 174.700 0.063 0.000 1.265 168 T CA -0.711 61.428 62.100 0.065 0.000 1.036 168 T CB 1.519 70.455 68.868 0.113 0.000 1.209 168 T HN -0.018 nan 8.240 nan 0.000 0.484 169 N N 1.145 119.882 118.700 0.061 0.000 2.422 169 N HA 0.022 4.762 4.740 0.000 0.000 0.181 169 N C 0.092 175.666 175.510 0.106 0.000 1.080 169 N CA 0.153 53.238 53.050 0.059 0.000 0.893 169 N CB 0.048 38.559 38.487 0.040 0.000 0.973 169 N HN 0.416 nan 8.380 nan 0.000 0.456 170 N N 1.242 120.032 118.700 0.149 0.000 2.892 170 N HA 0.066 4.806 4.740 0.000 0.000 0.300 170 N C -0.780 174.973 175.510 0.404 0.000 1.211 170 N CA 0.246 53.469 53.050 0.288 0.000 1.158 170 N CB 0.271 38.867 38.487 0.182 0.000 1.455 170 N HN -0.106 nan 8.380 nan 0.000 0.524 171 V N -0.274 119.757 119.914 0.195 0.000 2.925 171 V HA 0.850 4.970 4.120 0.000 0.000 0.311 171 V C -0.476 175.299 176.094 -0.531 0.000 1.104 171 V CA -1.181 61.040 62.300 -0.132 0.000 0.954 171 V CB 2.105 33.888 31.823 -0.068 0.000 1.022 171 V HN 0.397 nan 8.190 nan 0.000 0.427 172 A N 2.893 125.117 122.820 -0.993 0.000 2.398 172 A HA 0.910 5.230 4.320 0.000 0.000 0.301 172 A C -1.396 175.754 177.584 -0.723 0.000 1.041 172 A CA -0.547 50.802 52.037 -1.147 0.000 0.711 172 A CB 1.950 19.513 19.000 -2.396 0.000 1.240 172 A HN 0.761 nan 8.150 nan 0.000 0.420 173 V N 1.308 121.038 119.914 -0.307 0.000 2.588 173 V HA 0.772 4.892 4.120 0.000 0.000 0.304 173 V C 0.023 176.187 176.094 0.118 0.000 1.042 173 V CA -0.450 61.824 62.300 -0.045 0.000 0.877 173 V CB 1.855 33.649 31.823 -0.048 0.000 0.996 173 V HN 0.939 nan 8.190 nan 0.000 0.425 174 S N 5.266 121.088 115.700 0.203 0.000 2.594 174 S HA 0.775 5.245 4.470 0.000 0.000 0.296 174 S C -1.072 173.573 174.600 0.075 0.000 1.124 174 S CA -0.440 57.850 58.200 0.151 0.000 1.011 174 S CB 0.798 64.084 63.200 0.143 0.000 1.016 174 S HN 0.557 nan 8.310 nan 0.000 0.485 175 I N 3.532 124.135 120.570 0.055 0.000 2.465 175 I HA 0.403 4.573 4.170 0.000 0.000 0.291 175 I C -0.865 175.274 176.117 0.036 0.000 1.014 175 I CA -0.674 60.651 61.300 0.042 0.000 1.093 175 I CB 2.089 40.118 38.000 0.048 0.000 1.267 175 I HN 0.576 nan 8.210 nan 0.000 0.431 176 D N 5.304 125.717 120.400 0.023 0.000 2.391 176 D HA 0.763 5.403 4.640 0.000 0.000 0.245 176 D C -1.036 175.283 176.300 0.031 0.000 1.069 176 D CA -0.169 53.843 54.000 0.021 0.000 0.831 176 D CB 1.558 42.354 40.800 -0.007 0.000 1.204 176 D HN 0.691 nan 8.370 nan 0.000 0.503 177 A N 2.549 125.405 122.820 0.060 0.000 2.572 177 A HA 0.605 4.925 4.320 0.000 0.000 0.295 177 A C -1.488 176.159 177.584 0.105 0.000 1.072 177 A CA -0.715 51.360 52.037 0.062 0.000 0.691 177 A CB 1.661 20.684 19.000 0.039 0.000 1.291 177 A HN 0.393 nan 8.150 nan 0.000 0.404 178 V N 2.844 122.783 119.914 0.043 0.000 2.394 178 V HA 0.346 4.466 4.120 0.000 0.000 0.282 178 V C -0.357 175.720 176.094 -0.028 0.000 1.031 178 V CA -0.353 61.943 62.300 -0.007 0.000 0.881 178 V CB 1.144 32.902 31.823 -0.108 0.000 0.982 178 V HN 0.846 nan 8.190 nan 0.000 0.451 179 H N 4.970 123.969 119.070 -0.119 0.000 2.556 179 H HA 0.216 4.772 4.556 0.000 0.000 0.310 179 H C -0.218 175.026 175.328 -0.140 0.000 1.057 179 H CA -0.221 55.800 56.048 -0.045 0.000 1.264 179 H CB 1.284 31.043 29.762 -0.006 0.000 1.404 179 H HN 0.665 nan 8.280 nan 0.000 0.462 180 Y N 1.113 121.453 120.300 0.067 0.000 2.574 180 Y HA -0.191 4.359 4.550 0.000 0.000 0.294 180 Y C 2.622 178.537 175.900 0.025 0.000 1.142 180 Y CA 0.754 58.878 58.100 0.040 0.000 1.314 180 Y CB -0.116 38.356 38.460 0.021 0.000 0.991 180 Y HN 0.675 nan 8.280 nan 0.000 0.555 181 C N -3.386 115.985 119.300 0.118 0.000 2.500 181 C HA 0.117 4.577 4.460 0.000 0.000 0.273 181 C C 2.039 176.984 174.990 -0.075 0.000 1.428 181 C CA -0.027 58.971 59.018 -0.034 0.000 1.766 181 C CB -1.369 26.347 27.740 -0.039 0.000 1.817 181 C HN 0.263 nan 8.230 nan 0.000 0.543 182 V N 0.784 120.687 119.914 -0.019 0.000 2.788 182 V HA 0.029 4.149 4.120 0.000 0.000 0.241 182 V C 2.783 178.838 176.094 -0.065 0.000 1.083 182 V CA 1.626 63.899 62.300 -0.045 0.000 1.103 182 V CB -0.462 31.339 31.823 -0.038 0.000 0.800 182 V HN 0.515 nan 8.190 nan 0.000 0.476 183 K N 1.044 121.376 120.400 -0.113 0.000 2.062 183 K HA 0.009 4.329 4.320 0.000 0.000 0.205 183 K C 1.608 178.177 176.600 -0.052 0.000 1.051 183 K CA 1.519 57.721 56.287 -0.143 0.000 0.941 183 K CB -0.113 32.169 32.500 -0.363 0.000 0.719 183 K HN 0.400 nan 8.250 nan 0.000 0.440 184 A N 1.008 123.841 122.820 0.022 0.000 2.500 184 A HA 0.198 4.518 4.320 0.000 0.000 0.267 184 A C 0.290 177.901 177.584 0.046 0.000 1.290 184 A CA -0.449 51.642 52.037 0.089 0.000 0.928 184 A CB 0.079 19.215 19.000 0.228 0.000 1.066 184 A HN 0.266 nan 8.150 nan 0.000 0.516 185 R N -2.630 117.871 120.500 0.002 0.000 2.752 185 R HA 0.453 4.793 4.340 0.000 0.000 0.277 185 R C 0.713 176.985 176.300 -0.046 0.000 1.024 185 R CA 0.238 56.325 56.100 -0.022 0.000 0.866 185 R CB -0.011 30.261 30.300 -0.046 0.000 1.278 185 R HN 1.020 nan 8.270 nan 0.000 0.473 186 G N 2.070 110.844 108.800 -0.043 0.000 2.634 186 G HA2 -0.405 3.555 3.960 0.000 0.000 0.318 186 G HA3 -0.405 3.555 3.960 0.000 0.000 0.318 186 G C 0.693 175.580 174.900 -0.021 0.000 1.207 186 G CA 0.729 45.809 45.100 -0.034 0.000 0.987 186 G HN 0.621 nan 8.290 nan 0.000 0.547 187 I N 2.572 123.128 120.570 -0.023 0.000 2.614 187 I HA 0.078 4.248 4.170 0.000 0.000 0.258 187 I C 1.663 177.769 176.117 -0.019 0.000 1.189 187 I CA 1.639 62.928 61.300 -0.018 0.000 1.462 187 I CB -0.494 37.494 38.000 -0.020 0.000 1.092 187 I HN 0.520 nan 8.210 nan 0.000 0.442 188 R N 1.299 121.784 120.500 -0.024 0.000 3.251 188 R HA -0.216 4.124 4.340 0.000 0.000 0.249 188 R C -0.256 176.029 176.300 -0.025 0.000 0.949 188 R CA 0.747 56.834 56.100 -0.021 0.000 0.645 188 R CB -2.251 28.045 30.300 -0.008 0.000 1.065 188 R HN 0.441 nan 8.270 nan 0.000 0.452 189 D N 0.158 120.536 120.400 -0.036 0.000 2.393 189 D HA 0.263 4.903 4.640 0.000 0.000 0.232 189 D C 0.992 177.262 176.300 -0.050 0.000 1.192 189 D CA 0.424 54.402 54.000 -0.037 0.000 0.882 189 D CB 0.955 41.732 40.800 -0.038 0.000 1.038 189 D HN 0.378 nan 8.370 nan 0.000 0.499 190 A N 2.923 125.721 122.820 -0.036 0.000 2.209 190 A HA -0.073 4.247 4.320 0.000 0.000 0.212 190 A C 1.748 179.309 177.584 -0.038 0.000 1.158 190 A CA 1.481 53.495 52.037 -0.039 0.000 0.742 190 A CB -0.125 18.866 19.000 -0.015 0.000 0.790 190 A HN 0.616 nan 8.150 nan 0.000 0.472 191 T N -3.139 111.396 114.554 -0.032 0.000 2.978 191 T HA 0.159 4.509 4.350 0.000 0.000 0.248 191 T C 1.131 175.816 174.700 -0.025 0.000 1.018 191 T CA 0.573 62.660 62.100 -0.023 0.000 1.026 191 T CB -0.687 68.175 68.868 -0.011 0.000 1.032 191 T HN 0.507 nan 8.240 nan 0.000 0.485 192 S N 1.515 117.195 115.700 -0.032 0.000 2.589 192 S HA 0.674 5.144 4.470 0.000 0.000 0.265 192 S C -0.035 174.549 174.600 -0.026 0.000 1.342 192 S CA -0.363 57.820 58.200 -0.028 0.000 1.005 192 S CB 0.752 63.932 63.200 -0.032 0.000 0.909 192 S HN 1.061 nan 8.310 nan 0.000 0.555 193 A N 1.051 123.864 122.820 -0.012 0.000 2.574 193 A HA 0.688 5.008 4.320 0.000 0.000 0.297 193 A C -0.429 177.161 177.584 0.011 0.000 1.062 193 A CA -0.877 51.165 52.037 0.008 0.000 0.686 193 A CB 1.455 20.459 19.000 0.007 0.000 1.285 193 A HN 0.809 nan 8.150 nan 0.000 0.403 194 T N 1.957 116.534 114.554 0.038 0.000 2.797 194 T HA 0.651 5.001 4.350 0.000 0.000 0.279 194 T C -0.316 174.409 174.700 0.041 0.000 0.991 194 T CA -0.126 61.988 62.100 0.022 0.000 0.979 194 T CB 1.318 70.183 68.868 -0.006 0.000 0.943 194 T HN 0.613 nan 8.240 nan 0.000 0.444 195 T N 3.240 117.808 114.554 0.023 0.000 2.807 195 T HA 0.692 5.042 4.350 0.000 0.000 0.279 195 T C 0.007 174.726 174.700 0.031 0.000 0.993 195 T CA -0.832 61.283 62.100 0.026 0.000 0.970 195 T CB 1.267 70.142 68.868 0.011 0.000 0.950 195 T HN 0.756 nan 8.240 nan 0.000 0.441 196 T N -0.407 114.172 114.554 0.042 0.000 2.900 196 T HA 0.850 5.200 4.350 0.000 0.000 0.295 196 T C -0.409 174.325 174.700 0.057 0.000 1.044 196 T CA -0.964 61.163 62.100 0.045 0.000 0.995 196 T CB 1.891 70.786 68.868 0.046 0.000 1.072 196 T HN 0.674 nan 8.240 nan 0.000 0.473 197 T N -1.401 113.190 114.554 0.063 0.000 2.900 197 T HA 0.739 5.089 4.350 0.000 0.000 0.303 197 T C -0.969 173.765 174.700 0.057 0.000 1.142 197 T CA -0.833 61.321 62.100 0.090 0.000 1.007 197 T CB 1.791 70.746 68.868 0.146 0.000 1.156 197 T HN 0.606 nan 8.240 nan 0.000 0.490 198 S N 1.885 117.604 115.700 0.031 0.000 2.779 198 S HA 0.534 5.004 4.470 0.000 0.000 0.293 198 S C -0.682 173.888 174.600 -0.050 0.000 1.150 198 S CA -0.792 57.403 58.200 -0.008 0.000 1.057 198 S CB 0.428 63.609 63.200 -0.031 0.000 1.021 198 S HN 0.669 nan 8.310 nan 0.000 0.485 199 L N 2.796 124.010 121.223 -0.015 0.000 2.307 199 L HA 0.832 5.172 4.340 0.000 0.000 0.284 199 L C 0.655 177.536 176.870 0.018 0.000 1.023 199 L CA -0.586 54.242 54.840 -0.019 0.000 0.810 199 L CB 1.628 43.733 42.059 0.077 0.000 1.231 199 L HN 0.727 nan 8.230 nan 0.000 0.423 200 G N 0.528 109.352 108.800 0.040 0.000 2.569 200 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 200 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 200 G C 0.073 175.073 174.900 0.165 0.000 1.269 200 G CA -0.042 45.103 45.100 0.076 0.000 0.959 200 G HN 0.897 nan 8.290 nan 0.000 0.478 201 G N -0.320 108.535 108.800 0.092 0.000 2.634 201 G HA2 -0.306 3.654 3.960 0.000 0.000 0.309 201 G HA3 -0.306 3.654 3.960 0.000 0.000 0.309 201 G C 1.389 176.301 174.900 0.021 0.000 1.265 201 G CA 0.609 45.746 45.100 0.062 0.000 0.998 201 G HN 1.154 nan 8.290 nan 0.000 0.551 202 L N -0.155 121.026 121.223 -0.070 0.000 2.187 202 L HA -0.018 4.322 4.340 0.000 0.000 0.213 202 L C 2.850 179.583 176.870 -0.229 0.000 1.100 202 L CA 1.520 56.244 54.840 -0.194 0.000 0.765 202 L CB -0.461 41.402 42.059 -0.328 0.000 0.904 202 L HN 0.423 nan 8.230 nan 0.000 0.437 203 F N 0.035 119.952 119.950 -0.056 0.000 2.365 203 F HA -0.169 4.358 4.527 0.000 0.000 0.300 203 F C 2.474 178.254 175.800 -0.035 0.000 1.090 203 F CA 1.083 59.046 58.000 -0.060 0.000 1.408 203 F CB -0.196 38.714 39.000 -0.151 0.000 1.060 203 F HN -0.029 nan 8.300 nan 0.000 0.534 204 K N -0.140 120.330 120.400 0.116 0.000 2.190 204 K HA 0.068 4.388 4.320 0.000 0.000 0.202 204 K C 2.084 178.692 176.600 0.014 0.000 1.045 204 K CA 1.147 57.473 56.287 0.066 0.000 0.976 204 K CB -0.319 32.215 32.500 0.056 0.000 0.849 204 K HN -0.069 nan 8.250 nan 0.000 0.468 205 S N -0.059 115.636 115.700 -0.009 0.000 2.345 205 S HA -0.044 4.426 4.470 0.000 0.000 0.220 205 S C 0.886 175.451 174.600 -0.058 0.000 1.031 205 S CA 0.904 59.084 58.200 -0.032 0.000 0.996 205 S CB -0.342 62.836 63.200 -0.036 0.000 0.882 205 S HN 0.329 nan 8.310 nan 0.000 0.445 206 S N 1.349 116.996 115.700 -0.088 0.000 2.416 206 S HA 0.202 4.672 4.470 0.000 0.000 0.287 206 S C 0.785 175.305 174.600 -0.134 0.000 1.139 206 S CA -0.590 57.545 58.200 -0.109 0.000 1.058 206 S CB 0.976 64.095 63.200 -0.134 0.000 0.967 206 S HN 0.423 nan 8.310 nan 0.000 0.495 207 Q N 4.128 123.836 119.800 -0.153 0.000 2.170 207 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 207 Q C 1.810 177.648 176.000 -0.270 0.000 0.976 207 Q CA 1.966 57.598 55.803 -0.285 0.000 0.858 207 Q CB -0.151 28.438 28.738 -0.250 0.000 0.907 207 Q HN 0.901 nan 8.270 nan 0.000 0.433 208 N N -0.854 117.769 118.700 -0.129 0.000 2.084 208 N HA -0.143 4.597 4.740 0.000 0.000 0.190 208 N C 1.452 176.937 175.510 -0.041 0.000 1.030 208 N CA 2.369 55.385 53.050 -0.057 0.000 0.849 208 N CB -0.362 38.097 38.487 -0.047 0.000 1.012 208 N HN 0.120 nan 8.380 nan 0.000 0.423 209 T N 0.265 114.760 114.554 -0.099 0.000 2.674 209 T HA -0.132 4.218 4.350 0.000 0.000 0.265 209 T C 1.817 176.527 174.700 0.017 0.000 1.039 209 T CA 1.216 63.233 62.100 -0.137 0.000 1.150 209 T CB -0.390 68.265 68.868 -0.355 0.000 0.864 209 T HN 0.299 nan 8.240 nan 0.000 0.427 210 R N 0.452 120.960 120.500 0.012 0.000 2.112 210 R HA -0.206 4.134 4.340 0.000 0.000 0.242 210 R C 2.214 178.700 176.300 0.310 0.000 1.137 210 R CA 2.130 58.334 56.100 0.172 0.000 0.944 210 R CB -0.458 29.829 30.300 -0.021 0.000 0.857 210 R HN 0.640 nan 8.270 nan 0.000 0.435 211 H N -0.865 118.289 119.070 0.140 0.000 2.495 211 H HA -0.021 4.535 4.556 0.000 0.000 0.287 211 H C 1.914 177.308 175.328 0.110 0.000 1.033 211 H CA 0.862 56.976 56.048 0.110 0.000 1.307 211 H CB 0.232 30.034 29.762 0.067 0.000 1.401 211 H HN 0.474 nan 8.280 nan 0.000 0.555 212 E N 0.517 120.864 120.200 0.244 0.000 2.047 212 E HA -0.168 4.182 4.350 0.000 0.000 0.191 212 E C 1.662 178.398 176.600 0.226 0.000 0.987 212 E CA 0.884 57.397 56.400 0.188 0.000 0.799 212 E CB -0.058 29.733 29.700 0.152 0.000 0.752 212 E HN 0.335 nan 8.360 nan 0.000 0.449 213 F N 1.646 121.712 119.950 0.193 0.000 2.051 213 F HA -0.171 4.356 4.527 0.000 0.000 0.296 213 F C 1.930 177.787 175.800 0.096 0.000 1.122 213 F CA 1.362 59.471 58.000 0.182 0.000 1.201 213 F CB -0.386 38.793 39.000 0.300 0.000 0.978 213 F HN -0.093 nan 8.300 nan 0.000 0.472 214 L N 0.273 121.488 121.223 -0.013 0.000 2.043 214 L HA -0.259 4.081 4.340 0.000 0.000 0.212 214 L C 2.745 179.522 176.870 -0.155 0.000 1.075 214 L CA 1.918 56.672 54.840 -0.144 0.000 0.752 214 L CB -0.853 41.257 42.059 0.086 0.000 0.891 214 L HN 0.202 nan 8.230 nan 0.000 0.432 215 R N 0.622 121.093 120.500 -0.050 0.000 2.081 215 R HA -0.171 4.169 4.340 0.000 0.000 0.235 215 R C 2.342 178.613 176.300 -0.048 0.000 1.131 215 R CA 1.457 57.548 56.100 -0.015 0.000 0.960 215 R CB -0.260 30.067 30.300 0.044 0.000 0.856 215 R HN 0.306 nan 8.270 nan 0.000 0.436 216 A N 1.119 123.841 122.820 -0.164 0.000 1.933 216 A HA 0.004 4.324 4.320 0.000 0.000 0.218 216 A C 1.031 178.220 177.584 -0.657 0.000 1.175 216 A CA 0.944 52.748 52.037 -0.388 0.000 0.628 216 A CB -0.449 18.400 19.000 -0.251 0.000 0.814 216 A HN 0.180 nan 8.150 nan 0.000 0.444 217 V N 0.292 119.897 119.914 -0.515 0.000 2.720 217 V HA 0.162 4.282 4.120 0.000 0.000 0.307 217 V C 0.849 176.802 176.094 -0.234 0.000 1.071 217 V CA 0.858 62.903 62.300 -0.425 0.000 1.199 217 V CB -0.327 31.231 31.823 -0.441 0.000 0.900 217 V HN 0.860 nan 8.190 nan 0.000 0.494 218 R N 3.479 123.878 120.500 -0.167 0.000 2.496 218 R HA -0.168 4.172 4.340 0.000 0.000 0.326 218 R C -1.262 175.143 176.300 0.174 0.000 1.032 218 R CA 0.553 56.628 56.100 -0.043 0.000 0.827 218 R CB -1.894 28.384 30.300 -0.037 0.000 2.368 218 R HN 0.866 nan 8.270 nan 0.000 0.490 219 H N 3.889 122.915 119.070 -0.073 0.000 2.887 219 H HA 0.283 4.839 4.556 0.000 0.000 0.300 219 H C -0.428 174.894 175.328 -0.011 0.000 1.038 219 H CA -0.646 55.389 56.048 -0.022 0.000 1.352 219 H CB 0.666 30.421 29.762 -0.013 0.000 1.473 219 H HN 0.339 nan 8.280 nan 0.000 0.503 220 H N 3.943 123.054 119.070 0.069 0.000 3.248 220 H HA -0.082 4.474 4.556 0.000 0.000 0.258 220 H C 0.306 175.651 175.328 0.029 0.000 0.923 220 H CA 0.820 56.888 56.048 0.034 0.000 1.416 220 H CB -0.341 29.426 29.762 0.008 0.000 1.523 220 H HN 0.795 nan 8.280 nan 0.000 0.528 221 N N 0.000 118.789 118.700 0.148 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.114 53.050 0.107 0.000 0.885 221 N CB 0.000 38.559 38.487 0.121 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667